1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one

C53H78O5 — CID 57007561

IUPAC1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one
SMILESCC=C(CC)Oc1c(CC=C(C)C)c(C)c(CC(C)CC(=O)CC(C)Cc2c(C)c(CC=C(C)C)c(OC(=CC)CC)c(CC=C(C)C)c2O)c(O)c1CC=C(C)C
InChIInChI=1S/C53H78O5/c1-17-42(18-2)57-52-44(25-21-33(5)6)39(15)48(50(55)46(52)27-23-35(9)10)31-37(13)29-41(54)30-38(14)32-49-40(16)45(26-22-34(7)8)53(58-43(19-3)20-4)47(51(49)56)28-24-36(11)12/h17,19,21-24,37-38,55-56H,18,20,25-32H2,1-16H3
InChIKeyXKXYMSLKFBOOQS-UHFFFAOYSA-N
MW795.20 g/mol
LogP14.54
Rot. Bonds22

About 1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one

1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one (PubChem CID 57007561) has the molecular formula C53H78O5 and a molecular weight of 795.20 g/mol. Its IUPAC name is 1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one.

Molecular Properties

Compound Name1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one
PubChem CID57007561
Molecular FormulaC53H78O5
Molecular Weight795.20 g/mol
Exact Mass794.58
IUPAC Name1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one
SMILESCC=C(CC)Oc1c(CC=C(C)C)c(C)c(CC(C)CC(=O)CC(C)Cc2c(C)c(CC=C(C)C)c(OC(=CC)CC)c(CC=C(C)C)c2O)c(O)c1CC=C(C)C
InChIInChI=1S/C53H78O5/c1-17-42(18-2)57-52-44(25-21-33(5)6)39(15)48(50(55)46(52)27-23-35(9)10)31-37(13)29-41(54)30-38(14)32-49-40(16)45(26-22-34(7)8)53(58-43(19-3)20-4)47(51(49)56)28-24-36(11)12/h17,19,21-24,37-38,55-56H,18,20,25-32H2,1-16H3
InChIKeyXKXYMSLKFBOOQS-UHFFFAOYSA-N
XLogP14.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.20
LogP ≤ 514.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one?
The IUPAC name of 1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one (CID 57007561) is 1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one.
What is the SMILES notation for 1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one?
The canonical SMILES for 1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one is CC=C(CC)Oc1c(CC=C(C)C)c(C)c(CC(C)CC(=O)CC(C)Cc2c(C)c(CC=C(C)C)c(OC(=CC)CC)c(CC=C(C)C)c2O)c(O)c1CC=C(C)C.
What is the InChIKey of 1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one?
The InChIKey is XKXYMSLKFBOOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78O5/c1-17-42(18-2)57-52-44(25-21-33(5)6)39(15)48(50(55)46(52)27-23-35(9)10)31-37(13)29-41(54)30-38(14)32-49-40(16)45(26-22-34(7)8)53(58-43(19-3)20-4)47(51(49)56)28-24-36(11)12/h17,19,21-24,37-38,55-56H,18,20,25-32H2,1-16H3.
What are the key properties of 1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one?
1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one has a molecular weight of 795.20 g/mol, XLogP of 14.54, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[2-hydroxy-6-methyl-3,5-bis(3-methylbut-2-enyl)-4-pent-2-en-3-yloxyphenyl]-2,6-dimethylheptan-4-one is sourced from PubChem (CID 57007561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).